1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-[4-(propan-2-yl)phenyl]butan-1-one

• ChemBase编号: 648272
• 分子式: C22H35NO3
• 平均质量: 361.5182
• 单一同位素质量: 361.26169399
• SMILES: N1(C(=O)CCCc2ccc(cc2)C(C)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H35NO3/c1-17(2)20-10-8-19(9-11-20)6-5-7-21(24)23-14-12-22(25,13-15-26-4)18(3)16-23/h8-11,17-18,25H,5-7,12-16H2,1-4H3/t18-,22-/m1/s1
• InChIKey: SKIBIZLHUVZTGH-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-[4-(propan-2-yl)phenyl]butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(4-isopropylphenyl)butan-1-one
• 别名: (3R*,4R*)-1-[4-(4-isopropylphenyl)butanoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.119686
• LogD (pH = 7.4): 3.1196861
• Log P: 3.1196861
• 摩尔折射率: 106.3132 cm^3
• 极化性: 41.505764 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8